8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C41H39N3O8S2 — CID 18898478

IUPAC8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C41H39N3O8S2/c1-5-51-39(49)33-28-20-21-44(40(50)52-41(2,3)4)23-31(28)54-37(33)43-36(46)34(25-12-7-6-8-13-25)53-27-17-11-16-26(22-27)42-35(45)29-18-9-14-24-15-10-19-30(32(24)29)38(47)48/h6-19,22,34H,5,20-21,23H2,1-4H3,(H,42,45)(H,43,46)(H,47,48)
InChIKeyHNSKPDHJTBRJIM-UHFFFAOYSA-N
MW765.91 g/mol
LogP8.79
Rot. Bonds10

About 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18898478) has the molecular formula C41H39N3O8S2 and a molecular weight of 765.91 g/mol. Its IUPAC name is 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18898478
Molecular FormulaC41H39N3O8S2
Molecular Weight765.91 g/mol
Exact Mass765.22
IUPAC Name8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C41H39N3O8S2/c1-5-51-39(49)33-28-20-21-44(40(50)52-41(2,3)4)23-31(28)54-37(33)43-36(46)34(25-12-7-6-8-13-25)53-27-17-11-16-26(22-27)42-35(45)29-18-9-14-24-15-10-19-30(32(24)29)38(47)48/h6-19,22,34H,5,20-21,23H2,1-4H3,(H,42,45)(H,43,46)(H,47,48)
InChIKeyHNSKPDHJTBRJIM-UHFFFAOYSA-N
XLogP8.79
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898475
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18911606
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909758
6-O-tert-butyl 3-O-methyl 2-[[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18912133
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052798
ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911735
8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898409
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052666
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051610
6-O-tert-butyl 3-O-ethyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052270
ethyl 6-acetyl-2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18909095
2-[[3-[2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897665

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18898478) is 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c2ccccc2)sc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is HNSKPDHJTBRJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O8S2/c1-5-51-39(49)33-28-20-21-44(40(50)52-41(2,3)4)23-31(28)54-37(33)43-36(46)34(25-12-7-6-8-13-25)53-27-17-11-16-26(22-27)42-35(45)29-18-9-14-24-15-10-19-30(32(24)29)38(47)48/h6-19,22,34H,5,20-21,23H2,1-4H3,(H,42,45)(H,43,46)(H,47,48).
What are the key properties of 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 765.91 g/mol, XLogP of 8.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[2-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18898478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).