N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C15H11N3O3S2 — CID 4071853

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCC2
InChIInChI=1S/C15H11N3O3S2/c16-8-11-10-2-1-3-12(10)23-15(11)17-13(19)6-4-9-5-7-14(22-9)18(20)21/h4-7H,1-3H2,(H,17,19)
InChIKeyCVBWZEUAYPFPQD-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.73
Rot. Bonds4

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 4071853) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID4071853
Molecular FormulaC15H11N3O3S2
Molecular Weight345.41 g/mol
Exact Mass345.02
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESN#Cc1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCC2
InChIInChI=1S/C15H11N3O3S2/c16-8-11-10-2-1-3-12(10)23-15(11)17-13(19)6-4-9-5-7-14(22-9)18(20)21/h4-7H,1-3H2,(H,17,19)
InChIKeyCVBWZEUAYPFPQD-UHFFFAOYSA-N
XLogP3.73
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6305122
ethyl 2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3637955
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
(E)-4-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7659282
(Z)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 92897211
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 99140695
(E)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6019967
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4569283
6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 6020953
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220585

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 4071853) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is N#Cc1c(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)sc2c1CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is CVBWZEUAYPFPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c16-8-11-10-2-1-3-12(10)23-15(11)17-13(19)6-4-9-5-7-14(22-9)18(20)21/h4-7H,1-3H2,(H,17,19).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 345.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 4071853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).