1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone

C15H18N4OS — CID 163336378

IUPAC1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccsc1
InChIInChI=1S/C15H18N4OS/c1-10-16-17-14-7-12-2-3-13(8-18(10)14)19(12)15(20)6-11-4-5-21-9-11/h4-5,9,12-13H,2-3,6-8H2,1H3/t12-,13+/m0/s1
InChIKeyUMRPPSFUEGPHBF-QWHCGFSZSA-N
MW302.40 g/mol
LogP1.81
Rot. Bonds2

About 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone

1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone (PubChem CID 163336378) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone
PubChem CID163336378
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccsc1
InChIInChI=1S/C15H18N4OS/c1-10-16-17-14-7-12-2-3-13(8-18(10)14)19(12)15(20)6-11-4-5-21-9-11/h4-5,9,12-13H,2-3,6-8H2,1H3/t12-,13+/m0/s1
InChIKeyUMRPPSFUEGPHBF-QWHCGFSZSA-N
XLogP1.81
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone (CID 163336378) is 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone is Cc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)Cc1ccsc1.
What is the InChIKey of 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone?
The InChIKey is UMRPPSFUEGPHBF-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10-16-17-14-7-12-2-3-13(8-18(10)14)19(12)15(20)6-11-4-5-21-9-11/h4-5,9,12-13H,2-3,6-8H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone?
1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone has a molecular weight of 302.40 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 163336378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).