[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid

C21H20N2O4S — CID 66597777

IUPAC[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid
SMILESO=C(O)Nc1cc(CCC(=O)Nc2ccc(CO)s2)ccc1-c1ccccc1
InChIInChI=1S/C21H20N2O4S/c24-13-16-8-11-20(28-16)23-19(25)10-7-14-6-9-17(15-4-2-1-3-5-15)18(12-14)22-21(26)27/h1-6,8-9,11-12,22,24H,7,10,13H2,(H,23,25)(H,26,27)
InChIKeyUOJWYAQPEMRTJA-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.57
Rot. Bonds7

About [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid

[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid (PubChem CID 66597777) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid
PubChem CID66597777
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid
SMILESO=C(O)Nc1cc(CCC(=O)Nc2ccc(CO)s2)ccc1-c1ccccc1
InChIInChI=1S/C21H20N2O4S/c24-13-16-8-11-20(28-16)23-19(25)10-7-14-6-9-17(15-4-2-1-3-5-15)18(12-14)22-21(26)27/h1-6,8-9,11-12,22,24H,7,10,13H2,(H,23,25)(H,26,27)
InChIKeyUOJWYAQPEMRTJA-UHFFFAOYSA-N
XLogP4.57
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid with MolForge

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Related Compounds

[5-[4-[4-(hydroxymethyl)-2-methylanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597660
[5-[3-(methylamino)propyl]-2-phenylphenyl]carbamic acid
CID 90241360
[5-[4-[4-(hydroxymethyl)-2-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597113
[5-[4-[[5-[4-(hydroxymethyl)anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240833
[5-[4-[2-chloro-5-ethoxy-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 66597476
3-(3-bromophenyl)-N-(2-phenylphenyl)propanamide
CID 112789618
3-(3,4-dimethoxyphenyl)-N-(2-phenylphenyl)propanamide
CID 26727200
[5-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 154486212
(1-methylpiperidin-4-yl) N-[5-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 142763150
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66761153
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylphenyl]propanoic acid
CID 154810049
[5-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyanilino]-5-oxopentyl]-2-phenylphenyl]carbamic acid
CID 66597218

Frequently Asked Questions

What is the IUPAC name of [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid (CID 66597777) is [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid is O=C(O)Nc1cc(CCC(=O)Nc2ccc(CO)s2)ccc1-c1ccccc1.
What is the InChIKey of [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid?
The InChIKey is UOJWYAQPEMRTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-13-16-8-11-20(28-16)23-19(25)10-7-14-6-9-17(15-4-2-1-3-5-15)18(12-14)22-21(26)27/h1-6,8-9,11-12,22,24H,7,10,13H2,(H,23,25)(H,26,27).
What are the key properties of [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid?
[5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid has a molecular weight of 396.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[[5-(hydroxymethyl)thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 66597777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).