[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate

C20H20N4O4S — CID 58152099

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCCO)C2
InChIInChI=1S/C20H20N4O4S/c21-11-16-15-5-4-14(28-20(27)23-8-9-25)10-17(15)29-19(16)24-18(26)6-3-13-2-1-7-22-12-13/h1-3,6-7,12,14,25H,4-5,8-10H2,(H,23,27)(H,24,26)/b6-3+
InChIKeyQHEKCCGOZFXKAA-ZZXKWVIFSA-N
MW412.47 g/mol
LogP2.24
Rot. Bonds6

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 58152099) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate
PubChem CID58152099
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCCO)C2
InChIInChI=1S/C20H20N4O4S/c21-11-16-15-5-4-14(28-20(27)23-8-9-25)10-17(15)29-19(16)24-18(26)6-3-13-2-1-7-22-12-13/h1-3,6-7,12,14,25H,4-5,8-10H2,(H,23,27)(H,24,26)/b6-3+
InChIKeyQHEKCCGOZFXKAA-ZZXKWVIFSA-N
XLogP2.24
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate (CID 58152099) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCCO)C2.
What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is QHEKCCGOZFXKAA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H20N4O4S/c21-11-16-15-5-4-14(28-20(27)23-8-9-25)10-17(15)29-19(16)24-18(26)6-3-13-2-1-7-22-12-13/h1-3,6-7,12,14,25H,4-5,8-10H2,(H,23,27)(H,24,26)/b6-3+.
What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 412.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 58152099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).