N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide

C26H27NO5S — CID 58328209

IUPACN-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)CC2CC2)cc1NC(=O)c1ccc(-c2cccc(OC[C@@H](O)CO)c2)s1
InChIInChI=1S/C26H27NO5S/c1-16-5-8-18(23(30)11-17-6-7-17)13-22(16)27-26(31)25-10-9-24(33-25)19-3-2-4-21(12-19)32-15-20(29)14-28/h2-5,8-10,12-13,17,20,28-29H,6-7,11,14-15H2,1H3,(H,27,31)/t20-/m0/s1
InChIKeyKSVKGPANCQSBGA-FQEVSTJZSA-N
MW465.57 g/mol
LogP4.69
Rot. Bonds10

About N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide

N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide (PubChem CID 58328209) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide
PubChem CID58328209
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC NameN-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)CC2CC2)cc1NC(=O)c1ccc(-c2cccc(OC[C@@H](O)CO)c2)s1
InChIInChI=1S/C26H27NO5S/c1-16-5-8-18(23(30)11-17-6-7-17)13-22(16)27-26(31)25-10-9-24(33-25)19-3-2-4-21(12-19)32-15-20(29)14-28/h2-5,8-10,12-13,17,20,28-29H,6-7,11,14-15H2,1H3,(H,27,31)/t20-/m0/s1
InChIKeyKSVKGPANCQSBGA-FQEVSTJZSA-N
XLogP4.69
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide (CID 58328209) is N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide is Cc1ccc(C(=O)CC2CC2)cc1NC(=O)c1ccc(-c2cccc(OC[C@@H](O)CO)c2)s1.
What is the InChIKey of N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide?
The InChIKey is KSVKGPANCQSBGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-16-5-8-18(23(30)11-17-6-7-17)13-22(16)27-26(31)25-10-9-24(33-25)19-3-2-4-21(12-19)32-15-20(29)14-28/h2-5,8-10,12-13,17,20,28-29H,6-7,11,14-15H2,1H3,(H,27,31)/t20-/m0/s1.
What are the key properties of N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide?
N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyclopropylacetyl)-2-methylphenyl]-5-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 58328209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).