(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

C12H14ClNO2S2 — CID 100701769

IUPAC(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(Cc1sccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO2S2/c1-2-5-14(8-12-11(13)3-6-17-12)10-4-7-18(15,16)9-10/h1,3,6,10H,4-5,7-9H2/t10-/m1/s1
InChIKeyIMAREBLJJFYUIE-SNVBAGLBSA-N
MW303.84 g/mol
LogP2.02
Rot. Bonds4

About (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine

(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (PubChem CID 100701769) has the molecular formula C12H14ClNO2S2 and a molecular weight of 303.84 g/mol. Its IUPAC name is (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
PubChem CID100701769
Molecular FormulaC12H14ClNO2S2
Molecular Weight303.84 g/mol
Exact Mass303.02
IUPAC Name(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
SMILESC#CCN(Cc1sccc1Cl)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO2S2/c1-2-5-14(8-12-11(13)3-6-17-12)10-4-7-18(15,16)9-10/h1,3,6,10H,4-5,7-9H2/t10-/m1/s1
InChIKeyIMAREBLJJFYUIE-SNVBAGLBSA-N
XLogP2.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347
(3R)-1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 97157233
(3R)-N-[(4-bromophenyl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 95139501
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
(3S)-N-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 98161545
(3S)-N-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine
CID 129437128
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
CID 60542290
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
CID 56540953
(3S)-N-[3-(2-chlorophenyl)prop-2-ynyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 97238815
1,1-dioxo-N-(3-piperidin-1-ylpropyl)-N-prop-2-ynylthiolan-3-amine
CID 86803456
(3S)-N-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
CID 99939311

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The IUPAC name of (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine (CID 100701769) is (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine.
What is the SMILES notation for (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The canonical SMILES for (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is C#CCN(Cc1sccc1Cl)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
The InChIKey is IMAREBLJJFYUIE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClNO2S2/c1-2-5-14(8-12-11(13)3-6-17-12)10-4-7-18(15,16)9-10/h1,3,6,10H,4-5,7-9H2/t10-/m1/s1.
What are the key properties of (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine?
(3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine has a molecular weight of 303.84 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3-chlorothiophen-2-yl)methyl]-1,1-dioxo-N-prop-2-ynylthiolan-3-amine is sourced from PubChem (CID 100701769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).