(4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid

C9H10ClNO4S — CID 69211108

IUPAC(4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid
SMILESCOC(=O)c1scc(CN(C)C(=O)O)c1Cl
InChIInChI=1S/C9H10ClNO4S/c1-11(9(13)14)3-5-4-16-7(6(5)10)8(12)15-2/h4H,3H2,1-2H3,(H,13,14)
InChIKeyAHDWCECIQQJBAH-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.30
Rot. Bonds3

About (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid

(4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid (PubChem CID 69211108) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid
PubChem CID69211108
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Name(4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid
SMILESCOC(=O)c1scc(CN(C)C(=O)O)c1Cl
InChIInChI=1S/C9H10ClNO4S/c1-11(9(13)14)3-5-4-16-7(6(5)10)8(12)15-2/h4H,3H2,1-2H3,(H,13,14)
InChIKeyAHDWCECIQQJBAH-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid?
The IUPAC name of (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid (CID 69211108) is (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid.
What is the SMILES notation for (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid?
The canonical SMILES for (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid is COC(=O)c1scc(CN(C)C(=O)O)c1Cl.
What is the InChIKey of (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid?
The InChIKey is AHDWCECIQQJBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-11(9(13)14)3-5-4-16-7(6(5)10)8(12)15-2/h4H,3H2,1-2H3,(H,13,14).
What are the key properties of (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid?
(4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid has a molecular weight of 263.70 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methoxycarbonylthiophen-3-yl)methyl-methylcarbamic acid is sourced from PubChem (CID 69211108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).