[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate

C21H22N4O3S — CID 71125724

IUPAC[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CC=CC1)C2
InChIInChI=1S/C21H22N4O3S/c22-19-16-7-6-15(28-21(27)25-10-1-2-11-25)12-17(16)29-20(19)24-18(26)8-5-14-4-3-9-23-13-14/h1-5,8-9,13,15H,6-7,10-12,22H2,(H,24,26)/b8-5+
InChIKeyKPUCJRQECHJBJN-VMPITWQZSA-N
MW410.50 g/mol
LogP3.24
Rot. Bonds4

About [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate (PubChem CID 71125724) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate
PubChem CID71125724
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CC=CC1)C2
InChIInChI=1S/C21H22N4O3S/c22-19-16-7-6-15(28-21(27)25-10-1-2-11-25)12-17(16)29-20(19)24-18(26)8-5-14-4-3-9-23-13-14/h1-5,8-9,13,15H,6-7,10-12,22H2,(H,24,26)/b8-5+
InChIKeyKPUCJRQECHJBJN-VMPITWQZSA-N
XLogP3.24
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
CID 71125731
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
CID 71125287
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
CID 71125289
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-methylpyrrolidine-1-carboxylate
CID 71125722
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate
CID 71125648
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 71125652
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propylcarbamate
CID 71125546
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 71125555
2-morpholin-4-ylethyl 3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 70852140
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate
CID 66943322
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate
CID 58152389
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 66942258

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate (CID 71125724) is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate is Nc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CC=CC1)C2.
What is the InChIKey of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate?
The InChIKey is KPUCJRQECHJBJN-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22N4O3S/c22-19-16-7-6-15(28-21(27)25-10-1-2-11-25)12-17(16)29-20(19)24-18(26)8-5-14-4-3-9-23-13-14/h1-5,8-9,13,15H,6-7,10-12,22H2,(H,24,26)/b8-5+.
What are the key properties of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate?
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 71125724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).