6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide

C24H23N5O3S2 — CID 121267859

IUPAC6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)N=S(C)(C)=O)cnc4N)cc3c2)c1
InChIInChI=1S/C24H23N5O3S2/c1-14-5-4-6-17(9-14)27-24(31)28-18-7-8-20-15(10-18)12-21(33-20)19-11-16(13-26-22(19)25)23(30)29-34(2,3)32/h4-13H,1-3H3,(H2,25,26)(H2,27,28,31)
InChIKeyABDRBGWMJSCIGC-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.37
Rot. Bonds4

About 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide

6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 121267859) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID121267859
Molecular FormulaC24H23N5O3S2
Molecular Weight493.61 g/mol
Exact Mass493.12
IUPAC Name6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)N=S(C)(C)=O)cnc4N)cc3c2)c1
InChIInChI=1S/C24H23N5O3S2/c1-14-5-4-6-17(9-14)27-24(31)28-18-7-8-20-15(10-18)12-21(33-20)19-11-16(13-26-22(19)25)23(30)29-34(2,3)32/h4-13H,1-3H3,(H2,25,26)(H2,27,28,31)
InChIKeyABDRBGWMJSCIGC-UHFFFAOYSA-N
XLogP5.37
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate
CID 121275899
methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
CID 121267893
1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
1-(5-bromo-4-methyl-2-pyridinyl)-3-(3-methylphenyl)urea
CID 79729955
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 121267859) is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is Cc1cccc(NC(=O)Nc2ccc3sc(-c4cc(C(=O)N=S(C)(C)=O)cnc4N)cc3c2)c1.
What is the InChIKey of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is ABDRBGWMJSCIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c1-14-5-4-6-17(9-14)27-24(31)28-18-7-8-20-15(10-18)12-21(33-20)19-11-16(13-26-22(19)25)23(30)29-34(2,3)32/h4-13H,1-3H3,(H2,25,26)(H2,27,28,31).
What are the key properties of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[(3-methylphenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121267859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).