4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

C19H21NO5S — CID 120542092

IUPAC4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1occc1CSc1ccccc1
InChIInChI=1S/C19H21NO5S/c21-17(20-13-19(18(22)23)7-10-24-11-8-19)16-14(6-9-25-16)12-26-15-4-2-1-3-5-15/h1-6,9H,7-8,10-13H2,(H,20,21)(H,22,23)
InChIKeyBXHKDDLUHHUAKR-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.18
Rot. Bonds7

About 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542092) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542092
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1occc1CSc1ccccc1
InChIInChI=1S/C19H21NO5S/c21-17(20-13-19(18(22)23)7-10-24-11-8-19)16-14(6-9-25-16)12-26-15-4-2-1-3-5-15/h1-6,9H,7-8,10-13H2,(H,20,21)(H,22,23)
InChIKeyBXHKDDLUHHUAKR-UHFFFAOYSA-N
XLogP3.18
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543159
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
N-(3-hydroxybutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 111433757
N-[3-(dimethylcarbamoyl)phenyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 134046258
N-(3-aminobutyl)-3-(phenylsulfanylmethyl)furan-2-carboxamide;hydrochloride
CID 119497428
3-(phenylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)furan-2-carboxamide
CID 119512463
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542234
N-[3-[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]phenyl]pyridine-4-carboxamide
CID 78861185
N'-(4-bromobenzoyl)-3-(phenylsulfanylmethyl)furan-2-carbohydrazide
CID 78829710
N-[[3-(methylcarbamoyl)phenyl]methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78853234
N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 78851820
3-(phenylsulfanylmethyl)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]furan-2-carboxamide
CID 60621795

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542092) is 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1occc1CSc1ccccc1.
What is the InChIKey of 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is BXHKDDLUHHUAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c21-17(20-13-19(18(22)23)7-10-24-11-8-19)16-14(6-9-25-16)12-26-15-4-2-1-3-5-15/h1-6,9H,7-8,10-13H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(phenylsulfanylmethyl)furan-2-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).