2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride

C29H30ClN3O4S — CID 22034306

IUPAC2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCc1c(N(CC(=O)O)C(=O)c2cccc(CN)c2)sc2ccccc12.Cl.NC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H18N2O3S.C10H11NO.ClH/c1-12-15-7-2-3-8-16(15)25-19(12)21(11-17(22)23)18(24)14-6-4-5-13(9-14)10-20;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h2-9H,10-11,20H2,1H3,(H,22,23);4-6H,1-3H2,(H2,11,12);1H
InChIKeySAHPCSPXZFNMIA-UHFFFAOYSA-N
MW552.10 g/mol
LogP5.10
Rot. Bonds6

About 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride

2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (PubChem CID 22034306) has the molecular formula C29H30ClN3O4S and a molecular weight of 552.10 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
PubChem CID22034306
Molecular FormulaC29H30ClN3O4S
Molecular Weight552.10 g/mol
Exact Mass551.16
IUPAC Name2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
SMILESCc1c(N(CC(=O)O)C(=O)c2cccc(CN)c2)sc2ccccc12.Cl.NC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H18N2O3S.C10H11NO.ClH/c1-12-15-7-2-3-8-16(15)25-19(12)21(11-17(22)23)18(24)14-6-4-5-13(9-14)10-20;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h2-9H,10-11,20H2,1H3,(H,22,23);4-6H,1-3H2,(H2,11,12);1H
InChIKeySAHPCSPXZFNMIA-UHFFFAOYSA-N
XLogP5.10
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride (CID 22034306) is 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is Cc1c(N(CC(=O)O)C(=O)c2cccc(CN)c2)sc2ccccc12.Cl.NC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
The InChIKey is SAHPCSPXZFNMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S.C10H11NO.ClH/c1-12-15-7-2-3-8-16(15)25-19(12)21(11-17(22)23)18(24)14-6-4-5-13(9-14)10-20;11-10(12)9-5-4-7-2-1-3-8(7)6-9;/h2-9H,10-11,20H2,1H3,(H,22,23);4-6H,1-3H2,(H2,11,12);1H.
What are the key properties of 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride?
2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride has a molecular weight of 552.10 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride is sourced from PubChem (CID 22034306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).