1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

C16H22N2O3S — CID 97225360

IUPAC1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESCCc1ccsc1CNC(=O)N[C@@H](C)C[C@@H](O)c1ccco1
InChIInChI=1S/C16H22N2O3S/c1-3-12-6-8-22-15(12)10-17-16(20)18-11(2)9-13(19)14-5-4-7-21-14/h4-8,11,13,19H,3,9-10H2,1-2H3,(H2,17,18,20)/t11-,13+/m0/s1
InChIKeyMDUVESYOOZFATF-WCQYABFASA-N
MW322.43 g/mol
LogP3.21
Rot. Bonds7

About 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea

1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (PubChem CID 97225360) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
PubChem CID97225360
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
SMILESCCc1ccsc1CNC(=O)N[C@@H](C)C[C@@H](O)c1ccco1
InChIInChI=1S/C16H22N2O3S/c1-3-12-6-8-22-15(12)10-17-16(20)18-11(2)9-13(19)14-5-4-7-21-14/h4-8,11,13,19H,3,9-10H2,1-2H3,(H2,17,18,20)/t11-,13+/m0/s1
InChIKeyMDUVESYOOZFATF-WCQYABFASA-N
XLogP3.21
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-ethylthiophen-2-yl)methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225359
1-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2-methylfuran-3-yl)methyl]urea
CID 97066307
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 97085728
1-(1,3-benzothiazol-2-ylmethyl)-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97225104
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]hexanoic acid
CID 82848106
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]urea
CID 97320817
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 97072611
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 75379962
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 97225190
1-[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 97028116
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 124840427

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea (CID 97225360) is 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is CCc1ccsc1CNC(=O)N[C@@H](C)C[C@@H](O)c1ccco1.
What is the InChIKey of 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
The InChIKey is MDUVESYOOZFATF-WCQYABFASA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-12-6-8-22-15(12)10-17-16(20)18-11(2)9-13(19)14-5-4-7-21-14/h4-8,11,13,19H,3,9-10H2,1-2H3,(H2,17,18,20)/t11-,13+/m0/s1.
What are the key properties of 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea?
1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea has a molecular weight of 322.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylthiophen-2-yl)methyl]-3-[(2S,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea is sourced from PubChem (CID 97225360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).