1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide

C22H22N4O4S2 — CID 4144857

IUPAC1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
SMILESCc1sc(NC(=O)c2cccc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c2)c(C(N)=O)c1C
InChIInChI=1S/C22H22N4O4S2/c1-9-11(3)31-21(15(9)17(23)27)25-19(29)13-6-5-7-14(8-13)20(30)26-22-16(18(24)28)10(2)12(4)32-22/h5-8H,1-4H3,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30)
InChIKeyQBZKHDCDEBJBJO-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.75
Rot. Bonds6

About 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide

1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide (PubChem CID 4144857) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
PubChem CID4144857
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
SMILESCc1sc(NC(=O)c2cccc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c2)c(C(N)=O)c1C
InChIInChI=1S/C22H22N4O4S2/c1-9-11(3)31-21(15(9)17(23)27)25-19(29)13-6-5-7-14(8-13)20(30)26-22-16(18(24)28)10(2)12(4)32-22/h5-8H,1-4H3,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30)
InChIKeyQBZKHDCDEBJBJO-UHFFFAOYSA-N
XLogP3.75
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 4954977
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 841038
2-[(2-iodo-3-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56502350
4,5-dimethyl-2-[(4-propan-2-yloxybenzoyl)amino]thiophene-3-carboxamide
CID 4951886
N-[3-(hydrazinecarbonyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 571260
2-[(2-bromobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 1021509
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 17140589
N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-3-methylbenzamide
CID 3165977
ethyl 2-[[3-(dimethylamino)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902207
2-[(3-benzamido-3-phenylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 56500894
N,4,5-trimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 7520874

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide (CID 4144857) is 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide is Cc1sc(NC(=O)c2cccc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c2)c(C(N)=O)c1C.
What is the InChIKey of 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is QBZKHDCDEBJBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-9-11(3)31-21(15(9)17(23)27)25-19(29)13-6-5-7-14(8-13)20(30)26-22-16(18(24)28)10(2)12(4)32-22/h5-8H,1-4H3,(H2,23,27)(H2,24,28)(H,25,29)(H,26,30).
What are the key properties of 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 470.58 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 4144857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).