methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C26H29N3O3S2 — CID 23099630

IUPACmethyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(Sc1ccc(N)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H29N3O3S2/c1-3-21(33-19-11-9-18(27)10-12-19)24(30)28-25-23(26(31)32-2)20-13-14-29(16-22(20)34-25)15-17-7-5-4-6-8-17/h4-12,21H,3,13-16,27H2,1-2H3,(H,28,30)
InChIKeyNXEDYMIKNNGUHA-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.18
Rot. Bonds8

About methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 23099630) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID23099630
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Namemethyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCC(Sc1ccc(N)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H29N3O3S2/c1-3-21(33-19-11-9-18(27)10-12-19)24(30)28-25-23(26(31)32-2)20-13-14-29(16-22(20)34-25)15-17-7-5-4-6-8-17/h4-12,21H,3,13-16,27H2,1-2H3,(H,28,30)
InChIKeyNXEDYMIKNNGUHA-UHFFFAOYSA-N
XLogP5.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(3-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18894605
2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18897771
methyl 2-acetamido-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5055195
methyl 6-benzyl-2-[(2-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950176
ethyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23099528
methyl 2-[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19053939
methyl 2-[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19052355
methyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 19051827
methyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18908721
methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 16806182
methyl 6-benzyl-2-(3-phenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973501
methyl 6-benzyl-2-(3-phenylsulfanylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5109478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 23099630) is methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCC(Sc1ccc(N)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2.
What is the InChIKey of methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is NXEDYMIKNNGUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-3-21(33-19-11-9-18(27)10-12-19)24(30)28-25-23(26(31)32-2)20-13-14-29(16-22(20)34-25)15-17-7-5-4-6-8-17/h4-12,21H,3,13-16,27H2,1-2H3,(H,28,30).
What are the key properties of methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 495.67 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 23099630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).