[(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid

C17H22N2O3S2 — CID 87945006

IUPAC[(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid
SMILESCCCC[C@](C=O)(NC(=O)O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C17H22N2O3S2/c1-2-3-8-17(13-20,18-16(21)22)19(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h4-7,9-10,13,18H,2-3,8,11-12H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyURRAAHXEFQYBGO-KRWDZBQOSA-N
MW366.51 g/mol
LogP4.16
Rot. Bonds10

About [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid

[(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid (PubChem CID 87945006) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid
PubChem CID87945006
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Name[(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid
SMILESCCCC[C@](C=O)(NC(=O)O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C17H22N2O3S2/c1-2-3-8-17(13-20,18-16(21)22)19(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h4-7,9-10,13,18H,2-3,8,11-12H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyURRAAHXEFQYBGO-KRWDZBQOSA-N
XLogP4.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-hydroxyhexan-2-yl]-1,1-bis(thiophen-2-ylmethyl)urea
CID 118627890
2-[pentyl(thiophen-2-ylmethyl)amino]acetic acid
CID 175704817
2-ethyl-2-(thiophen-2-ylmethylamino)hexanoic acid
CID 63944724
2-(3,3-dimethylheptyl)thiophene
CID 57210788
N'-methyl-N-pentyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62560031
2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
CID 118113458
[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-butylazanium
CID 7263471
2-ethyl-2-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 114991334
5-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylpentanoic acid
CID 65254843
N-butyl-2-chloro-N-(thiophen-2-ylmethyl)acetamide
CID 15063295
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493
1-N-butyl-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 62570543

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid (CID 87945006) is [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid is CCCC[C@](C=O)(NC(=O)O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid?
The InChIKey is URRAAHXEFQYBGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-2-3-8-17(13-20,18-16(21)22)19(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h4-7,9-10,13,18H,2-3,8,11-12H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid?
[(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid has a molecular weight of 366.51 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 87945006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).