1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide

C23H26ClN3O2S2 — CID 55613372

IUPAC1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)N(CC3CCCO3)C3CCSC3)cc12
InChIInChI=1S/C23H26ClN3O2S2/c1-15-19-11-21(31-23(19)27(25-15)12-16-5-2-3-7-20(16)24)22(28)26(17-8-10-30-14-17)13-18-6-4-9-29-18/h2-3,5,7,11,17-18H,4,6,8-10,12-14H2,1H3
InChIKeyHGDWQLTXQPLDCF-UHFFFAOYSA-N
MW476.07 g/mol
LogP5.23
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide

1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55613372) has the molecular formula C23H26ClN3O2S2 and a molecular weight of 476.07 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55613372
Molecular FormulaC23H26ClN3O2S2
Molecular Weight476.07 g/mol
Exact Mass475.12
IUPAC Name1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c2sc(C(=O)N(CC3CCCO3)C3CCSC3)cc12
InChIInChI=1S/C23H26ClN3O2S2/c1-15-19-11-21(31-23(19)27(25-15)12-16-5-2-3-7-20(16)24)22(28)26(17-8-10-30-14-17)13-18-6-4-9-29-18/h2-3,5,7,11,17-18H,4,6,8-10,12-14H2,1H3
InChIKeyHGDWQLTXQPLDCF-UHFFFAOYSA-N
XLogP5.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.07
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 16548225
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CID 2576373
1-benzyl-N-cyclopentyl-N-cyclopropyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
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CID 80625955
5-chloro-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]-1H-pyridine-3-carboxamide
CID 97313157
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 55613372) is 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N(CC3CCCO3)C3CCSC3)cc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is HGDWQLTXQPLDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2/c1-15-19-11-21(31-23(19)27(25-15)12-16-5-2-3-7-20(16)24)22(28)26(17-8-10-30-14-17)13-18-6-4-9-29-18/h2-3,5,7,11,17-18H,4,6,8-10,12-14H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 476.07 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-N-(thiolan-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55613372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).