(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C17H20ClNO3S2 — CID 99866180

IUPAC(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2ccc(Cl)s2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H20ClNO3S2/c1-22-15-4-2-13(3-5-15)10-19(11-16-6-7-17(18)23-16)14-8-9-24(20,21)12-14/h2-7,14H,8-12H2,1H3/t14-/m0/s1
InChIKeyQRZFFLRUQVDFFY-AWEZNQCLSA-N
MW385.94 g/mol
LogP3.60
Rot. Bonds6

About (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 99866180) has the molecular formula C17H20ClNO3S2 and a molecular weight of 385.94 g/mol. Its IUPAC name is (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID99866180
Molecular FormulaC17H20ClNO3S2
Molecular Weight385.94 g/mol
Exact Mass385.06
IUPAC Name(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN(Cc2ccc(Cl)s2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H20ClNO3S2/c1-22-15-4-2-13(3-5-15)10-19(11-16-6-7-17(18)23-16)14-8-9-24(20,21)12-14/h2-7,14H,8-12H2,1H3/t14-/m0/s1
InChIKeyQRZFFLRUQVDFFY-AWEZNQCLSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438
(3S)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 35035304
4-[[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
CID 42921625
4-[[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]methyl]-7-methylchromen-2-one
CID 35032199
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 46595521

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 99866180) is (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CN(Cc2ccc(Cl)s2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is QRZFFLRUQVDFFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20ClNO3S2/c1-22-15-4-2-13(3-5-15)10-19(11-16-6-7-17(18)23-16)14-8-9-24(20,21)12-14/h2-7,14H,8-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 385.94 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-chlorothiophen-2-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 99866180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).