5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide

C21H27ClN4O5S2 — CID 18880117

IUPAC5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCCOCC)CCC3)n1
InChIInChI=1S/C21H27ClN4O5S2/c1-3-11-33(29,30)21-24-12-14(22)17(25-21)19(28)26-20-16(13-7-5-8-15(13)32-20)18(27)23-9-6-10-31-4-2/h12H,3-11H2,1-2H3,(H,23,27)(H,26,28)
InChIKeyDBJHHVKGSRNJLO-UHFFFAOYSA-N
MW515.06 g/mol
LogP3.27
Rot. Bonds11

About 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide

5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide (PubChem CID 18880117) has the molecular formula C21H27ClN4O5S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide
PubChem CID18880117
Molecular FormulaC21H27ClN4O5S2
Molecular Weight515.06 g/mol
Exact Mass514.11
IUPAC Name5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCCOCC)CCC3)n1
InChIInChI=1S/C21H27ClN4O5S2/c1-3-11-33(29,30)21-24-12-14(22)17(25-21)19(28)26-20-16(13-7-5-8-15(13)32-20)18(27)23-9-6-10-31-4-2/h12H,3-11H2,1-2H3,(H,23,27)(H,26,28)
InChIKeyDBJHHVKGSRNJLO-UHFFFAOYSA-N
XLogP3.27
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-ethoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19114632
5-chloro-2-ethylsulfanyl-N-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyrimidine-4-carboxamide
CID 27315789
N-[3-(3-ethoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785410
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119128
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131008
N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide
CID 19155007
N-butyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284176
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966713
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide (CID 18880117) is 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide is CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCCOCC)CCC3)n1.
What is the InChIKey of 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
The InChIKey is DBJHHVKGSRNJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5S2/c1-3-11-33(29,30)21-24-12-14(22)17(25-21)19(28)26-20-16(13-7-5-8-15(13)32-20)18(27)23-9-6-10-31-4-2/h12H,3-11H2,1-2H3,(H,23,27)(H,26,28).
What are the key properties of 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(3-ethoxypropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-propylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 18880117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).