(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide

C17H16N2O2S — CID 2104934

IUPAC(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIInChI=1S/C17H16N2O2S/c1-11-6-7-12(21-11)8-9-16(20)19-17-14(10-18)13-4-2-3-5-15(13)22-17/h6-9H,2-5H2,1H3,(H,19,20)/b9-8+
InChIKeyVEFCAGQSWKQRDH-CMDGGOBGSA-N
MW312.39 g/mol
LogP4.05
Rot. Bonds3

About (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 2104934) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID2104934
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIInChI=1S/C17H16N2O2S/c1-11-6-7-12(21-11)8-9-16(20)19-17-14(10-18)13-4-2-3-5-15(13)22-17/h6-9H,2-5H2,1H3,(H,19,20)/b9-8+
InChIKeyVEFCAGQSWKQRDH-CMDGGOBGSA-N
XLogP4.05
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)furan-2-carboxamide
CID 661197
2-(3-(Furan-2-yl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 667885
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 722352
(E)-2-(3-(5-methylfuran-2-yl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 874463
Ethyl 4,5-dimethyl-2-{[3-(5-methyl-2-furyl)acryloyl]amino}-3-thiophenecarboxylate
CID 874835
Isopropyl 4,5-dimethyl-2-{[3-(5-methyl-2-furyl)acryloyl]amino}-3-thiophenecarboxylate
CID 896605
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propanamide
CID 4625719
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide
CID 689737
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-(5-ethyl-2-furyl)propanamide
CID 944686
N-(3-cyano-4,5-dimethyl-2-thienyl)-2,5-dimethyl-3-furamide
CID 1246540
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-5-methylfuran-2-carboxamide
CID 2163365
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methoxybenzamide
CID 2790244

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide (CID 2104934) is (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)o1.
What is the InChIKey of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is VEFCAGQSWKQRDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-6-7-12(21-11)8-9-16(20)19-17-14(10-18)13-4-2-3-5-15(13)22-17/h6-9H,2-5H2,1H3,(H,19,20)/b9-8+.
What are the key properties of (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 312.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 2104934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).