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

C22H24N2O3S2 — CID 46632467

IUPACN-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1
InChIInChI=1S/C22H24N2O3S2/c1-3-26-15-7-8-18(27-4-2)17(13-15)23-21(25)20-16-9-12-28-14-19(16)29-22(20)24-10-5-6-11-24/h5-8,10-11,13H,3-4,9,12,14H2,1-2H3,(H,23,25)
InChIKeyOBROSHMHFVZLFU-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.38
Rot. Bonds7

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

N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 46632467) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID46632467
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1
InChIInChI=1S/C22H24N2O3S2/c1-3-26-15-7-8-18(27-4-2)17(13-15)23-21(25)20-16-9-12-28-14-19(16)29-22(20)24-10-5-6-11-24/h5-8,10-11,13H,3-4,9,12,14H2,1-2H3,(H,23,25)
InChIKeyOBROSHMHFVZLFU-UHFFFAOYSA-N
XLogP5.38
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxy-4-methylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
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CID 55432922
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N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 46632467) is N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is CCOc1ccc(OCC)c(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is OBROSHMHFVZLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-3-26-15-7-8-18(27-4-2)17(13-15)23-21(25)20-16-9-12-28-14-19(16)29-22(20)24-10-5-6-11-24/h5-8,10-11,13H,3-4,9,12,14H2,1-2H3,(H,23,25).
What are the key properties of N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 46632467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).