3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide

C27H23N5O2S2 — CID 2387338

IUPAC3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide
SMILESCc1cccc(Nc2sc(C(=O)Nc3ccccc3C(N)=O)c(N)c2-c2nc3ccccc3s2)c1C
InChIInChI=1S/C27H23N5O2S2/c1-14-8-7-12-17(15(14)2)31-27-21(26-32-19-11-5-6-13-20(19)35-26)22(28)23(36-27)25(34)30-18-10-4-3-9-16(18)24(29)33/h3-13,31H,28H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyHKGVWCMEMMAMEJ-UHFFFAOYSA-N
MW513.65 g/mol
LogP6.32
Rot. Bonds6

About 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide

3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide (PubChem CID 2387338) has the molecular formula C27H23N5O2S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide
PubChem CID2387338
Molecular FormulaC27H23N5O2S2
Molecular Weight513.65 g/mol
Exact Mass513.13
IUPAC Name3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide
SMILESCc1cccc(Nc2sc(C(=O)Nc3ccccc3C(N)=O)c(N)c2-c2nc3ccccc3s2)c1C
InChIInChI=1S/C27H23N5O2S2/c1-14-8-7-12-17(15(14)2)31-27-21(26-32-19-11-5-6-13-20(19)35-26)22(28)23(36-27)25(34)30-18-10-4-3-9-16(18)24(29)33/h3-13,31H,28H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyHKGVWCMEMMAMEJ-UHFFFAOYSA-N
XLogP6.32
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide?
The IUPAC name of 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide (CID 2387338) is 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide is Cc1cccc(Nc2sc(C(=O)Nc3ccccc3C(N)=O)c(N)c2-c2nc3ccccc3s2)c1C.
What is the InChIKey of 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide?
The InChIKey is HKGVWCMEMMAMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S2/c1-14-8-7-12-17(15(14)2)31-27-21(26-32-19-11-5-6-13-20(19)35-26)22(28)23(36-27)25(34)30-18-10-4-3-9-16(18)24(29)33/h3-13,31H,28H2,1-2H3,(H2,29,33)(H,30,34).
What are the key properties of 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide?
3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 6.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzothiazol-2-yl)-N-(2-carbamoylphenyl)-5-(2,3-dimethylanilino)thiophene-2-carboxamide is sourced from PubChem (CID 2387338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).