3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide

C16H22N2O2S — CID 107112953

IUPAC3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)N(CCCO)C(C)C)sc12
InChIInChI=1S/C16H22N2O2S/c1-10(2)18(8-5-9-19)16(20)15-13(17)12-7-4-6-11(3)14(12)21-15/h4,6-7,10,19H,5,8-9,17H2,1-3H3
InChIKeyNAOCXVNALZXJIO-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.02
Rot. Bonds5

About 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 107112953) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID107112953
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)N(CCCO)C(C)C)sc12
InChIInChI=1S/C16H22N2O2S/c1-10(2)18(8-5-9-19)16(20)15-13(17)12-7-4-6-11(3)14(12)21-15/h4,6-7,10,19H,5,8-9,17H2,1-3H3
InChIKeyNAOCXVNALZXJIO-UHFFFAOYSA-N
XLogP3.02
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801
3-amino-N-(5-hydroxypentyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107323888
3-amino-N-(4-hydroxybutan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113474
3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107112735
3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112769
3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 107112883
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 107113411
3-amino-7-methyl-N-(2-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 107113570
3-amino-7-methyl-N-(3-methylsulfonylpropyl)-1-benzothiophene-2-carboxamide
CID 107112968
3-amino-7-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 107112841
1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106771545

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 107112953) is 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)N(CCCO)C(C)C)sc12.
What is the InChIKey of 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is NAOCXVNALZXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10(2)18(8-5-9-19)16(20)15-13(17)12-7-4-6-11(3)14(12)21-15/h4,6-7,10,19H,5,8-9,17H2,1-3H3.
What are the key properties of 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107112953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).