N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

C28H29N3O4S2 — CID 89237195

IUPACN-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3)CC2S1
InChIInChI=1S/C28H29N3O4S2/c1-2-26(32)30-27-16-23-17-31(18-25(23)36-27)37(34,35)24-11-9-21(10-12-24)28(33)29-14-13-19-7-8-20-5-3-4-6-22(20)15-19/h2-12,15,23,25,27H,1,13-14,16-18H2,(H,29,33)(H,30,32)
InChIKeyCUQHXVQHVONIAK-UHFFFAOYSA-N
MW535.69 g/mol
LogP3.57
Rot. Bonds8

About N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (PubChem CID 89237195) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
PubChem CID89237195
Molecular FormulaC28H29N3O4S2
Molecular Weight535.69 g/mol
Exact Mass535.16
IUPAC NameN-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3)CC2S1
InChIInChI=1S/C28H29N3O4S2/c1-2-26(32)30-27-16-23-17-31(18-25(23)36-27)37(34,35)24-11-9-21(10-12-24)28(33)29-14-13-19-7-8-20-5-3-4-6-22(20)15-19/h2-12,15,23,25,27H,1,13-14,16-18H2,(H,29,33)(H,30,32)
InChIKeyCUQHXVQHVONIAK-UHFFFAOYSA-N
XLogP3.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89238408
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]benzamide
CID 89236945
N-[2-(3,4-dimethylphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237855
5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237063
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]adamantane-1-carboxamide
CID 89237572
4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
CID 89236290
4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]-N-(2-quinolin-7-ylethyl)benzamide
CID 89238291
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 89236664
N-[2-(3,4-dimethylphenyl)ethyl]-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238384

Frequently Asked Questions

What is the IUPAC name of N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The IUPAC name of N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (CID 89237195) is N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.
What is the SMILES notation for N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The canonical SMILES for N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is C=CC(=O)NC1CC2CN(S(=O)(=O)c3ccc(C(=O)NCCc4ccc5ccccc5c4)cc3)CC2S1.
What is the InChIKey of N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The InChIKey is CUQHXVQHVONIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-2-26(32)30-27-16-23-17-31(18-25(23)36-27)37(34,35)24-11-9-21(10-12-24)28(33)29-14-13-19-7-8-20-5-3-4-6-22(20)15-19/h2-12,15,23,25,27H,1,13-14,16-18H2,(H,29,33)(H,30,32).
What are the key properties of N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide has a molecular weight of 535.69 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphthalen-2-ylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89237195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).