(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C15H18N2O3S2 — CID 125432180

IUPAC(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESO=C(C[C@@H](c1ccsc1)n1cccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S2/c18-15(16-13-4-8-22(19,20)11-13)9-14(12-3-7-21-10-12)17-5-1-2-6-17/h1-3,5-7,10,13-14H,4,8-9,11H2,(H,16,18)/t13-,14-/m0/s1
InChIKeyXZUZDHXXDRKOIK-KBPBESRZSA-N
MW338.45 g/mol
LogP1.83
Rot. Bonds5

About (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 125432180) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID125432180
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESO=C(C[C@@H](c1ccsc1)n1cccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S2/c18-15(16-13-4-8-22(19,20)11-13)9-14(12-3-7-21-10-12)17-5-1-2-6-17/h1-3,5-7,10,13-14H,4,8-9,11H2,(H,16,18)/t13-,14-/m0/s1
InChIKeyXZUZDHXXDRKOIK-KBPBESRZSA-N
XLogP1.83
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432537
N-(1,1-dioxothiolan-3-yl)-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
CID 71701218
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
CID 97263648
(3S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432083
(3R)-N-pyridin-2-yl-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125124241
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide
CID 95153748
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963508
N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide
CID 128963547
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
(3R)-N-(1H-imidazol-2-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431879
N-(1,1-dioxothiolan-3-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 46558909
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 125432180) is (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is O=C(C[C@@H](c1ccsc1)n1cccc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is XZUZDHXXDRKOIK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c18-15(16-13-4-8-22(19,20)11-13)9-14(12-3-7-21-10-12)17-5-1-2-6-17/h1-3,5-7,10,13-14H,4,8-9,11H2,(H,16,18)/t13-,14-/m0/s1.
What are the key properties of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 338.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125432180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).