ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate

C19H23N3O3S — CID 51129942

IUPACethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1ccc(N2CCc3sccc3C2)cc1
InChIInChI=1S/C19H23N3O3S/c1-2-25-19(24)20-10-7-18(23)21-15-3-5-16(6-4-15)22-11-8-17-14(13-22)9-12-26-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,20,24)(H,21,23)
InChIKeyXTWWCIJBMGXTQC-UHFFFAOYSA-N
MW373.48 g/mol
LogP3.39
Rot. Bonds6

About ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate

ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate (PubChem CID 51129942) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate
PubChem CID51129942
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Nameethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)Nc1ccc(N2CCc3sccc3C2)cc1
InChIInChI=1S/C19H23N3O3S/c1-2-25-19(24)20-10-7-18(23)21-15-3-5-16(6-4-15)22-11-8-17-14(13-22)9-12-26-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,20,24)(H,21,23)
InChIKeyXTWWCIJBMGXTQC-UHFFFAOYSA-N
XLogP3.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 55883129
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 60612010
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60611908
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylphenyl]-3-(4-methoxyphenyl)propanamide
CID 123305709
ethyl N-[3-[4-(2-methylpropanoylamino)anilino]-3-oxopropyl]carbamate
CID 46427395
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51476386
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 60611860
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86875039
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 28604312
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3,4-difluorobenzamide
CID 51129821
tert-butyl N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]carbamate
CID 35014792
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate (CID 51129942) is ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)Nc1ccc(N2CCc3sccc3C2)cc1.
What is the InChIKey of ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate?
The InChIKey is XTWWCIJBMGXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-2-25-19(24)20-10-7-18(23)21-15-3-5-16(6-4-15)22-11-8-17-14(13-22)9-12-26-17/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,20,24)(H,21,23).
What are the key properties of ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate?
ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate has a molecular weight of 373.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 51129942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).