2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid

C14H17ClN2O3S — CID 80609385

IUPAC2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCCS1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c15-12-7-9(4-5-11(12)13(18)19)17-14(20)16-8-10-3-1-2-6-21-10/h4-5,7,10H,1-3,6,8H2,(H,18,19)(H2,16,17,20)
InChIKeyAJBRZOOUEXNAOE-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.45
Rot. Bonds4

About 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid

2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 80609385) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID80609385
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCCS1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3S/c15-12-7-9(4-5-11(12)13(18)19)17-14(20)16-8-10-3-1-2-6-21-10/h4-5,7,10H,1-3,6,8H2,(H,18,19)(H2,16,17,20)
InChIKeyAJBRZOOUEXNAOE-UHFFFAOYSA-N
XLogP3.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[(2S)-1,4-dithian-2-yl]methylcarbamoylamino]benzamide
CID 95975070
4-fluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80586496
3-methyl-2-(thian-2-ylmethylcarbamoylamino)benzoic acid
CID 80609408
4,5-difluoro-2-(thiolan-2-ylmethylcarbamoylamino)benzoic acid
CID 80584269
(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115341006
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
5-chloro-2-fluoro-N-(thian-2-ylmethyl)benzamide
CID 80599963
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583828
4-(cyclopropylmethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61181096
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 61399256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid (CID 80609385) is 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCCCS1)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is AJBRZOOUEXNAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-12-7-9(4-5-11(12)13(18)19)17-14(20)16-8-10-3-1-2-6-21-10/h4-5,7,10H,1-3,6,8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid?
2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 328.82 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(thian-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80609385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).