N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

C15H13N3O5S2 — CID 89237131

IUPACN-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C15H13N3O5S2/c1-2-14(19)16-15-7-10-8-17(9-13(10)24-15)25(22,23)12-5-3-11(4-6-12)18(20)21/h2-7H,1,8-9H2,(H,16,19)
InChIKeyHDHKHGGZPRWHHJ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.49
Rot. Bonds5

About N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (PubChem CID 89237131) has the molecular formula C15H13N3O5S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
PubChem CID89237131
Molecular FormulaC15H13N3O5S2
Molecular Weight379.42 g/mol
Exact Mass379.03
IUPAC NameN-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C15H13N3O5S2/c1-2-14(19)16-15-7-10-8-17(9-13(10)24-15)25(22,23)12-5-3-11(4-6-12)18(20)21/h2-7H,1,8-9H2,(H,16,19)
InChIKeyHDHKHGGZPRWHHJ-UHFFFAOYSA-N
XLogP2.49
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236682
N-[5-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236585
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
N-[5-(1-benzoylpiperidin-4-yl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238317
6-(4-nitrophenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585464
N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89236220
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 91027363
N-[5-(4-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527708
N-[4-(4-aminopiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938413
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
[2-phenyl-1-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89238579

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (CID 89237131) is N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The InChIKey is HDHKHGGZPRWHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S2/c1-2-14(19)16-15-7-10-8-17(9-13(10)24-15)25(22,23)12-5-3-11(4-6-12)18(20)21/h2-7H,1,8-9H2,(H,16,19).
What are the key properties of N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide has a molecular weight of 379.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 89237131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).