ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C27H28N6O3S2 — CID 4034339

IUPACethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnnn2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H28N6O3S2/c1-3-36-26(35)23-21-14-15-32(16-19-10-6-4-7-11-19)17-22(21)38-25(23)28-24(34)18(2)37-27-29-30-31-33(27)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3,(H,28,34)
InChIKeyNAQGWORPMXPDGL-UHFFFAOYSA-N
MW548.69 g/mol
LogP4.58
Rot. Bonds9

About ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4034339) has the molecular formula C27H28N6O3S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID4034339
Molecular FormulaC27H28N6O3S2
Molecular Weight548.69 g/mol
Exact Mass548.17
IUPAC Nameethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nnnn2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C27H28N6O3S2/c1-3-36-26(35)23-21-14-15-32(16-19-10-6-4-7-11-19)17-22(21)38-25(23)28-24(34)18(2)37-27-29-30-31-33(27)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3,(H,28,34)
InChIKeyNAQGWORPMXPDGL-UHFFFAOYSA-N
XLogP4.58
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 6-benzyl-2-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4847636
ethyl 6-benzyl-2-[[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2492219
ethyl 6-benzyl-2-[2-(4-methylquinolin-2-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3596525
ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 99656546
ethyl 6-benzyl-2-[[(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 98419266
ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911362
ethyl 6-benzyl-2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910570
ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973199
ethyl 6-benzyl-2-[(2-iodobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 2429393
ethyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19053874
ethyl 6-benzyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 30851447
ethyl 6-benzyl-2-[[4-(trifluoromethyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 121023558

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4034339) is ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nnnn2-c2ccccc2)sc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NAQGWORPMXPDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S2/c1-3-36-26(35)23-21-14-15-32(16-19-10-6-4-7-11-19)17-22(21)38-25(23)28-24(34)18(2)37-27-29-30-31-33(27)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3,(H,28,34).
What are the key properties of ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4034339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).