(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

C14H11N5O3S2 — CID 39835890

IUPAC(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESO=c1nc2n(c3[nH]ncc13)[C@H](CSc1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C14H11N5O3S2/c20-13-11-5-15-17-12(11)18-9(7-24-14(18)16-13)6-23-10-3-1-8(2-4-10)19(21)22/h1-5,9H,6-7H2,(H,15,17)/t9-/m1/s1
InChIKeyRQPGFFMWHWSXFG-SECBINFHSA-N
MW361.41 g/mol
LogP2.47
Rot. Bonds4

About (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one

(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (PubChem CID 39835890) has the molecular formula C14H11N5O3S2 and a molecular weight of 361.41 g/mol. Its IUPAC name is (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.

Molecular Properties

Compound Name(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
PubChem CID39835890
Molecular FormulaC14H11N5O3S2
Molecular Weight361.41 g/mol
Exact Mass361.03
IUPAC Name(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one
SMILESO=c1nc2n(c3[nH]ncc13)[C@H](CSc1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C14H11N5O3S2/c20-13-11-5-15-17-12(11)18-9(7-24-14(18)16-13)6-23-10-3-1-8(2-4-10)19(21)22/h1-5,9H,6-7H2,(H,15,17)/t9-/m1/s1
InChIKeyRQPGFFMWHWSXFG-SECBINFHSA-N
XLogP2.47
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(12R,13R)-12-(4-nitrophenyl)sulfanyl-13-phenyl-10-thia-1,3,4,8-tetrazatricyclo[7.4.0.02,6]trideca-2(6),4,8-trien-7-one
CID 39835893
(3R)-3-[(4-fluorophenyl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 1474960
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 41145429
4-(4-nitrophenyl)-1,7-dihydropyrazolo[5,4-b]pyridin-6-one
CID 141335946
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
CID 156816993
(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 41145435
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768725
3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
CID 107391956
N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 55372907

Frequently Asked Questions

What is the IUPAC name of (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The IUPAC name of (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one (CID 39835890) is (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one.
What is the SMILES notation for (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The canonical SMILES for (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is O=c1nc2n(c3[nH]ncc13)[C@H](CSc1ccc([N+](=O)[O-])cc1)CS2.
What is the InChIKey of (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
The InChIKey is RQPGFFMWHWSXFG-SECBINFHSA-N. The full InChI is InChI=1S/C14H11N5O3S2/c20-13-11-5-15-17-12(11)18-9(7-24-14(18)16-13)6-23-10-3-1-8(2-4-10)19(21)22/h1-5,9H,6-7H2,(H,15,17)/t9-/m1/s1.
What are the key properties of (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one?
(12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one has a molecular weight of 361.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-[(4-nitrophenyl)sulfanylmethyl]-10-thia-1,3,4,8-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-trien-7-one is sourced from PubChem (CID 39835890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).