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

C21H27N3O2S2 — CID 55977676

IUPACN-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESO=C(CCNC(=O)c1c(-n2cccc2)sc2c1CCSC2)NC1CCCCC1
InChIInChI=1S/C21H27N3O2S2/c25-18(23-15-6-2-1-3-7-15)8-10-22-20(26)19-16-9-13-27-14-17(16)28-21(19)24-11-4-5-12-24/h4-5,11-12,15H,1-3,6-10,13-14H2,(H,22,26)(H,23,25)
InChIKeyQZMINAYBPXXAJT-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.90
Rot. Bonds6

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

N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 55977676) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID55977676
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC NameN-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESO=C(CCNC(=O)c1c(-n2cccc2)sc2c1CCSC2)NC1CCCCC1
InChIInChI=1S/C21H27N3O2S2/c25-18(23-15-6-2-1-3-7-15)8-10-22-20(26)19-16-9-13-27-14-17(16)28-21(19)24-11-4-5-12-24/h4-5,11-12,15H,1-3,6-10,13-14H2,(H,22,26)(H,23,25)
InChIKeyQZMINAYBPXXAJT-UHFFFAOYSA-N
XLogP3.90
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-difluorophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26736928
4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
CID 24635141
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]benzamide
CID 4822526
4-chloro-N-[3-(cyclopentylamino)-3-oxopropyl]benzamide
CID 9215115
N-[3-(cycloheptylamino)-3-oxopropyl]-2-methylbenzamide
CID 9082220
N-[3-(cyclopentylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191350
N-[3-(cyclohexylamino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191583
N-[3-(cyclopentylamino)-3-oxopropyl]pyridine-2-carboxamide
CID 86828824
N-[3-(cyclohexylamino)-3-oxopropyl]-3-methoxybenzamide
CID 17226027
3-(carbamoylamino)-N-cyclohexylpropanamide
CID 47116358
N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55511475
N-[3-(cyclopentylamino)-3-oxopropyl]-4-oxo-4-phenylbutanamide
CID 26721985

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 55977676) is N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is O=C(CCNC(=O)c1c(-n2cccc2)sc2c1CCSC2)NC1CCCCC1.
What is the InChIKey of N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is QZMINAYBPXXAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c25-18(23-15-6-2-1-3-7-15)8-10-22-20(26)19-16-9-13-27-14-17(16)28-21(19)24-11-4-5-12-24/h4-5,11-12,15H,1-3,6-10,13-14H2,(H,22,26)(H,23,25).
What are the key properties of N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylamino)-3-oxopropyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 55977676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).