benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate

C16H19NO4S — CID 171855314

IUPACbenzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H19NO4S/c1-11-7-8-14(22-11)15(19)13(18)9-17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13,15,18-19H,9-10H2,1H3,(H,17,20)
InChIKeyRQFDPZFEVCSFRN-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.38
Rot. Bonds6

About benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate (PubChem CID 171855314) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
PubChem CID171855314
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
SMILESCc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)s1
InChIInChI=1S/C16H19NO4S/c1-11-7-8-14(22-11)15(19)13(18)9-17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13,15,18-19H,9-10H2,1H3,(H,17,20)
InChIKeyRQFDPZFEVCSFRN-UHFFFAOYSA-N
XLogP2.38
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(5-ethylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857273
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
CID 171856200
benzyl N-[3-[5-(hydrazinecarbonyl)thiophen-2-yl]-2,3-dihydroxypropyl]carbamate
CID 171855914
(3R)-3-(5-methylthiophen-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103667688
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171855517
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-[3-(3-fluoro-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855464
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate (CID 171855314) is benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate is Cc1ccc(C(O)C(O)CNC(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate?
The InChIKey is RQFDPZFEVCSFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-11-7-8-14(22-11)15(19)13(18)9-17-16(20)21-10-12-5-3-2-4-6-12/h2-8,13,15,18-19H,9-10H2,1H3,(H,17,20).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate has a molecular weight of 321.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate is sourced from PubChem (CID 171855314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).