methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate

C16H18N2O4S — CID 51930757

IUPACmethyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C(C)=O)cn1C)c1cccs1
InChIInChI=1S/C16H18N2O4S/c1-10(19)11-7-13(18(2)9-11)16(21)17-12(8-15(20)22-3)14-5-4-6-23-14/h4-7,9,12H,8H2,1-3H3,(H,17,21)/t12-/m0/s1
InChIKeyHQYIRUOYRUSBGW-LBPRGKRZSA-N
MW334.40 g/mol
LogP2.32
Rot. Bonds6

About methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 51930757) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID51930757
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C(C)=O)cn1C)c1cccs1
InChIInChI=1S/C16H18N2O4S/c1-10(19)11-7-13(18(2)9-11)16(21)17-12(8-15(20)22-3)14-5-4-6-23-14/h4-7,9,12H,8H2,1-3H3,(H,17,21)/t12-/m0/s1
InChIKeyHQYIRUOYRUSBGW-LBPRGKRZSA-N
XLogP2.32
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46514863
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47337732
methyl 3-[(1-methylpiperidin-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 62657315
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl 3-[[4-(ethylsulfamoyl)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534149
methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate
CID 46514728
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 51930757) is methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)c1cc(C(C)=O)cn1C)c1cccs1.
What is the InChIKey of methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is HQYIRUOYRUSBGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-10(19)11-7-13(18(2)9-11)16(21)17-12(8-15(20)22-3)14-5-4-6-23-14/h4-7,9,12H,8H2,1-3H3,(H,17,21)/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 334.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 51930757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).