N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

C18H15N3O2S — CID 172888040

IUPACN-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESC=CC(=O)N1Cc2ccc(NC(=O)c3cc4sccc4[nH]3)cc2C1
InChIInChI=1S/C18H15N3O2S/c1-2-17(22)21-9-11-3-4-13(7-12(11)10-21)19-18(23)15-8-16-14(20-15)5-6-24-16/h2-8,20H,1,9-10H2,(H,19,23)
InChIKeyKWNRCPZLCJHCQK-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.51
Rot. Bonds3

About N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide

N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 172888040) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID172888040
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide
SMILESC=CC(=O)N1Cc2ccc(NC(=O)c3cc4sccc4[nH]3)cc2C1
InChIInChI=1S/C18H15N3O2S/c1-2-17(22)21-9-11-3-4-13(7-12(11)10-21)19-18(23)15-8-16-14(20-15)5-6-24-16/h2-8,20H,1,9-10H2,(H,19,23)
InChIKeyKWNRCPZLCJHCQK-UHFFFAOYSA-N
XLogP3.51
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (CID 172888040) is N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide is C=CC(=O)N1Cc2ccc(NC(=O)c3cc4sccc4[nH]3)cc2C1.
What is the InChIKey of N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is KWNRCPZLCJHCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-2-17(22)21-9-11-3-4-13(7-12(11)10-21)19-18(23)15-8-16-14(20-15)5-6-24-16/h2-8,20H,1,9-10H2,(H,19,23).
What are the key properties of N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide?
N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enoyl-1,3-dihydroisoindol-5-yl)-4H-thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 172888040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).