methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate

C25H27N3O3S — CID 156907320

IUPACmethyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C25H27N3O3S/c1-15-7-8-19(28-20-13-26-14-20)12-21(15)24(29)27-16(2)17-5-4-6-18(11-17)22-9-10-23(32-22)25(30)31-3/h4-12,16,20,26,28H,13-14H2,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyCFQSYTCHYSNACR-MRXNPFEDSA-N
MW449.58 g/mol
LogP4.38
Rot. Bonds7

About methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate

methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate (PubChem CID 156907320) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate
PubChem CID156907320
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Namemethyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1
InChIInChI=1S/C25H27N3O3S/c1-15-7-8-19(28-20-13-26-14-20)12-21(15)24(29)27-16(2)17-5-4-6-18(11-17)22-9-10-23(32-22)25(30)31-3/h4-12,16,20,26,28H,13-14H2,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyCFQSYTCHYSNACR-MRXNPFEDSA-N
XLogP4.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate (CID 156907320) is methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CNC4)ccc3C)c2)s1.
What is the InChIKey of methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
The InChIKey is CFQSYTCHYSNACR-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-15-7-8-19(28-20-13-26-14-20)12-21(15)24(29)27-16(2)17-5-4-6-18(11-17)22-9-10-23(32-22)25(30)31-3/h4-12,16,20,26,28H,13-14H2,1-3H3,(H,27,29)/t16-/m1/s1.
What are the key properties of methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 156907320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).