2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

C31H27N5O5S — CID 176920690

IUPAC2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2cscc2CO3)c(C(=O)O)c1
InChIInChI=1S/C31H27N5O5S/c1-15(2)11-33-28(37)16-3-5-19(23(7-16)30(39)40)20-10-27-21(24-14-42-13-17(24)12-41-27)9-22(20)29(38)34-18-4-6-25-26(8-18)36-31(32)35-25/h3-10,13-15H,11-12H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)(H3,32,35,36)
InChIKeyXEISKPIMIPKWON-UHFFFAOYSA-N
MW581.65 g/mol
LogP5.77
Rot. Bonds7

About 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 176920690) has the molecular formula C31H27N5O5S and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID176920690
Molecular FormulaC31H27N5O5S
Molecular Weight581.65 g/mol
Exact Mass581.17
IUPAC Name2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2cscc2CO3)c(C(=O)O)c1
InChIInChI=1S/C31H27N5O5S/c1-15(2)11-33-28(37)16-3-5-19(23(7-16)30(39)40)20-10-27-21(24-14-42-13-17(24)12-41-27)9-22(20)29(38)34-18-4-6-25-26(8-18)36-31(32)35-25/h3-10,13-15H,11-12H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)(H3,32,35,36)
InChIKeyXEISKPIMIPKWON-UHFFFAOYSA-N
XLogP5.77
TPSA159.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 176920690) is 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is CC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4nc(N)[nH]c4c2)-c2cscc2CO3)c(C(=O)O)c1.
What is the InChIKey of 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is XEISKPIMIPKWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5S/c1-15(2)11-33-28(37)16-3-5-19(23(7-16)30(39)40)20-10-27-21(24-14-42-13-17(24)12-41-27)9-22(20)29(38)34-18-4-6-25-26(8-18)36-31(32)35-25/h3-10,13-15H,11-12H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)(H3,32,35,36).
What are the key properties of 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 581.65 g/mol, XLogP of 5.77, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 176920690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).