4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide

C20H18ClN3O3S2 — CID 25473178

IUPAC4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide
SMILESCOc1cc(OC)cc([C@H](NC(=O)c2sc3sccc3c2Cl)c2nccn2C)c1
InChIInChI=1S/C20H18ClN3O3S2/c1-24-6-5-22-18(24)16(11-8-12(26-2)10-13(9-11)27-3)23-19(25)17-15(21)14-4-7-28-20(14)29-17/h4-10,16H,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyPKDLBFMYBAUHEI-INIZCTEOSA-N
MW447.97 g/mol
LogP4.89
Rot. Bonds6

About 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide

4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide (PubChem CID 25473178) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide
PubChem CID25473178
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide
SMILESCOc1cc(OC)cc([C@H](NC(=O)c2sc3sccc3c2Cl)c2nccn2C)c1
InChIInChI=1S/C20H18ClN3O3S2/c1-24-6-5-22-18(24)16(11-8-12(26-2)10-13(9-11)27-3)23-19(25)17-15(21)14-4-7-28-20(14)29-17/h4-10,16H,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyPKDLBFMYBAUHEI-INIZCTEOSA-N
XLogP4.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylthiophene-2-carboxamide
CID 51273479
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 47015013
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 86912462
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbenzamide
CID 18151112
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 51273477
2-bromo-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 55457676
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24625723
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-ethoxy-4-methoxybenzamide
CID 18284054
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-fluorobenzamide
CID 51273493
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 55456982
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55457413

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide?
The IUPAC name of 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide (CID 25473178) is 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide is COc1cc(OC)cc([C@H](NC(=O)c2sc3sccc3c2Cl)c2nccn2C)c1.
What is the InChIKey of 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide?
The InChIKey is PKDLBFMYBAUHEI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-24-6-5-22-18(24)16(11-8-12(26-2)10-13(9-11)27-3)23-19(25)17-15(21)14-4-7-28-20(14)29-17/h4-10,16H,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide?
4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]thieno[2,3-b]thiophene-5-carboxamide is sourced from PubChem (CID 25473178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).