2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid

C12H13ClN2O3S — CID 79284407

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H13ClN2O3S/c1-3-6-15(8-11(16)17)12(18)14(2)7-9-4-5-10(13)19-9/h1,4-5H,6-8H2,2H3,(H,16,17)
InChIKeyUKCHYIZMQQFLLQ-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.97
Rot. Bonds5

About 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid

2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284407) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79284407
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H13ClN2O3S/c1-3-6-15(8-11(16)17)12(18)14(2)7-9-4-5-10(13)19-9/h1,4-5H,6-8H2,2H3,(H,16,17)
InChIKeyUKCHYIZMQQFLLQ-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-ynamide
CID 130639217
2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]-prop-2-ynylamino]acetic acid
CID 79284869
2-[[(3-fluorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79283124
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611
4-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61440000
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid (CID 79284407) is 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is UKCHYIZMQQFLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-3-6-15(8-11(16)17)12(18)14(2)7-9-4-5-10(13)19-9/h1,4-5H,6-8H2,2H3,(H,16,17).
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid?
2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 300.77 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).