4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid

C19H20N2O3S — CID 122005228

IUPAC4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1SCCc2ccccc21
InChIInChI=1S/C19H20N2O3S/c22-18(23)15-7-5-13(6-8-15)11-20-19(24)21-12-17-16-4-2-1-3-14(16)9-10-25-17/h1-8,17H,9-12H2,(H,22,23)(H2,20,21,24)
InChIKeyYWVDSBCKCQFEOR-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.21
Rot. Bonds5

About 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid

4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid (PubChem CID 122005228) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid
PubChem CID122005228
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1SCCc2ccccc21
InChIInChI=1S/C19H20N2O3S/c22-18(23)15-7-5-13(6-8-15)11-20-19(24)21-12-17-16-4-2-1-3-14(16)9-10-25-17/h1-8,17H,9-12H2,(H,22,23)(H2,20,21,24)
InChIKeyYWVDSBCKCQFEOR-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 71977279
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
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CID 122005232
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
2-amino-N-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-2-(oxan-4-yl)acetamide
CID 120795350
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4-[[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoylamino]methyl]benzoic acid
CID 122015385
4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid
CID 122034931
4-[[[3-hydroxypropyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]amino]methyl]benzoic acid
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4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid (CID 122005228) is 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCC1SCCc2ccccc21.
What is the InChIKey of 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
The InChIKey is YWVDSBCKCQFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-18(23)15-7-5-13(6-8-15)11-20-19(24)21-12-17-16-4-2-1-3-14(16)9-10-25-17/h1-8,17H,9-12H2,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid?
4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid has a molecular weight of 356.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 122005228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).