N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

C19H18N2O2S2 — CID 112800404

IUPACN-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c(O)c1
InChIInChI=1S/C19H18N2O2S2/c1-12-4-5-14(15(22)10-12)20-18(23)17-13-6-9-24-11-16(13)25-19(17)21-7-2-3-8-21/h2-5,7-8,10,22H,6,9,11H2,1H3,(H,20,23)
InChIKeyQQFZSKUUAOMHOC-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.59
Rot. Bonds3

About N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 112800404) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID112800404
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC NameN-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c(O)c1
InChIInChI=1S/C19H18N2O2S2/c1-12-4-5-14(15(22)10-12)20-18(23)17-13-6-9-24-11-16(13)25-19(17)21-7-2-3-8-21/h2-5,7-8,10,22H,6,9,11H2,1H3,(H,20,23)
InChIKeyQQFZSKUUAOMHOC-UHFFFAOYSA-N
XLogP4.59
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 112800404) is N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is Cc1ccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c(O)c1.
What is the InChIKey of N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is QQFZSKUUAOMHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-12-4-5-14(15(22)10-12)20-18(23)17-13-6-9-24-11-16(13)25-19(17)21-7-2-3-8-21/h2-5,7-8,10,22H,6,9,11H2,1H3,(H,20,23).
What are the key properties of N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 112800404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).