6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C30H41N3O6S2 — CID 18911704

IUPAC6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H41N3O6S2/c1-9-21(40-19-12-10-11-18(15-19)31-23(34)16-29(2,3)4)25(35)32-26-24(27(36)38-8)20-13-14-33(17-22(20)41-26)28(37)39-30(5,6)7/h10-12,15,21H,9,13-14,16-17H2,1-8H3,(H,31,34)(H,32,35)
InChIKeyUKMADBRCLGHIIN-UHFFFAOYSA-N
MW603.81 g/mol
LogP6.71
Rot. Bonds8

About 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 18911704) has the molecular formula C30H41N3O6S2 and a molecular weight of 603.81 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID18911704
Molecular FormulaC30H41N3O6S2
Molecular Weight603.81 g/mol
Exact Mass603.24
IUPAC Name6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H41N3O6S2/c1-9-21(40-19-12-10-11-18(15-19)31-23(34)16-29(2,3)4)25(35)32-26-24(27(36)38-8)20-13-14-33(17-22(20)41-26)28(37)39-30(5,6)7/h10-12,15,21H,9,13-14,16-17H2,1-8H3,(H,31,34)(H,32,35)
InChIKeyUKMADBRCLGHIIN-UHFFFAOYSA-N
XLogP6.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-O-tert-butyl 3-O-methyl 2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18908800
6-O-tert-butyl 3-O-methyl 2-[2-[3-(pentanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909724
6-O-tert-butyl 3-O-methyl 2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18909328
methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911681
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18910385
6-O-tert-butyl 3-O-ethyl 2-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19317955
6-[[3-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897917
4-[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
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6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19052764
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19053160
6-O-tert-butyl 3-O-methyl 2-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 19051180
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

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 18911704) is 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is UKMADBRCLGHIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O6S2/c1-9-21(40-19-12-10-11-18(15-19)31-23(34)16-29(2,3)4)25(35)32-26-24(27(36)38-8)20-13-14-33(17-22(20)41-26)28(37)39-30(5,6)7/h10-12,15,21H,9,13-14,16-17H2,1-8H3,(H,31,34)(H,32,35).
What are the key properties of 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 603.81 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 18911704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).