[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate

C18H21N3O4S — CID 71896880

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate
SMILESN#Cc1c(NC(=O)COC(=O)CNC(=O)C2CC2)sc2c1CCCCC2
InChIInChI=1S/C18H21N3O4S/c19-8-13-12-4-2-1-3-5-14(12)26-18(13)21-15(22)10-25-16(23)9-20-17(24)11-6-7-11/h11H,1-7,9-10H2,(H,20,24)(H,21,22)
InChIKeyKSWHYMUKEHZPGO-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.90
Rot. Bonds6

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate (PubChem CID 71896880) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate
PubChem CID71896880
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate
SMILESN#Cc1c(NC(=O)COC(=O)CNC(=O)C2CC2)sc2c1CCCCC2
InChIInChI=1S/C18H21N3O4S/c19-8-13-12-4-2-1-3-5-14(12)26-18(13)21-15(22)10-25-16(23)9-20-17(24)11-6-7-11/h11H,1-7,9-10H2,(H,20,24)(H,21,22)
InChIKeyKSWHYMUKEHZPGO-UHFFFAOYSA-N
XLogP1.90
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 41061198
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2434099
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 35691264
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 5131645
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 98303821
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclohexane-1-carboxamide
CID 61260760
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734381

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate (CID 71896880) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate is N#Cc1c(NC(=O)COC(=O)CNC(=O)C2CC2)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate?
The InChIKey is KSWHYMUKEHZPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c19-8-13-12-4-2-1-3-5-14(12)26-18(13)21-15(22)10-25-16(23)9-20-17(24)11-6-7-11/h11H,1-7,9-10H2,(H,20,24)(H,21,22).
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate has a molecular weight of 375.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate is sourced from PubChem (CID 71896880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).