benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate

C17H19NO5S — CID 171855517

IUPACbenzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C=O)sc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5S/c1-11-7-13(9-19)24-16(11)15(21)14(20)8-18-17(22)23-10-12-5-3-2-4-6-12/h2-7,9,14-15,20-21H,8,10H2,1H3,(H,18,22)
InChIKeyKPFBBPKWEUSFJP-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.19
Rot. Bonds7

About benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171855517) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID171855517
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namebenzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCc1cc(C=O)sc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO5S/c1-11-7-13(9-19)24-16(11)15(21)14(20)8-18-17(22)23-10-12-5-3-2-4-6-12/h2-7,9,14-15,20-21H,8,10H2,1H3,(H,18,22)
InChIKeyKPFBBPKWEUSFJP-UHFFFAOYSA-N
XLogP2.19
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(3-formyl-5-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855860
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
benzyl N-[3-(3-bromothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857279
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[2,3-dihydroxy-3-(5-methoxy-2-methylphenyl)propyl]carbamate
CID 171855851
benzyl N-[3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855779
benzyl N-[3-(5-formyl-1H-pyrrol-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171855425
benzyl N-[3-(5-ethylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 171857273

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate (CID 171855517) is benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate is Cc1cc(C=O)sc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is KPFBBPKWEUSFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11-7-13(9-19)24-16(11)15(21)14(20)8-18-17(22)23-10-12-5-3-2-4-6-12/h2-7,9,14-15,20-21H,8,10H2,1H3,(H,18,22).
What are the key properties of benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 349.41 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-formyl-3-methylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171855517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).