10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one

C33H44BrNO2S3 — CID 123264677

IUPAC10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one
SMILESCCCCCCCCC(CCCCCCCC)N1C(=O)c2c(-c3ccc(C)s3)sc(-c3ccc(Br)s3)c2C2OC21
InChIInChI=1S/C33H44BrNO2S3/c1-4-6-8-10-12-14-16-23(17-15-13-11-9-7-5-2)35-32(36)28-27(29-33(35)37-29)30(25-20-21-26(34)39-25)40-31(28)24-19-18-22(3)38-24/h18-21,23,29,33H,4-17H2,1-3H3
InChIKeyWTCGZEHEVAJELE-UHFFFAOYSA-N
MW662.83 g/mol
LogP12.00
Rot. Bonds17

About 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one

10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one (PubChem CID 123264677) has the molecular formula C33H44BrNO2S3 and a molecular weight of 662.83 g/mol. Its IUPAC name is 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one.

Molecular Properties

Compound Name10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one
PubChem CID123264677
Molecular FormulaC33H44BrNO2S3
Molecular Weight662.83 g/mol
Exact Mass661.17
IUPAC Name10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one
SMILESCCCCCCCCC(CCCCCCCC)N1C(=O)c2c(-c3ccc(C)s3)sc(-c3ccc(Br)s3)c2C2OC21
InChIInChI=1S/C33H44BrNO2S3/c1-4-6-8-10-12-14-16-23(17-15-13-11-9-7-5-2)35-32(36)28-27(29-33(35)37-29)30(25-20-21-26(34)39-25)40-31(28)24-19-18-22(3)38-24/h18-21,23,29,33H,4-17H2,1-3H3
InChIKeyWTCGZEHEVAJELE-UHFFFAOYSA-N
XLogP12.00
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 71273443
5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258109
5,7-bis(5-bromothiophen-2-yl)-2,3-dihexylthieno[3,4-b]pyrazine
CID 102456583
2-bromo-5-(1-bromoheptyl)thiophene
CID 114753618
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
1,4-bis[4-(5-methylthiophen-2-yl)phenyl]-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 153316228
1,4-bis(3-decylpentadecyl)-3,6-bis(5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 153316252
1,3-dibromo-5-pentadecan-8-ylthieno[3,4-c]pyrrole-4,6-dione
CID 90363217
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038

Frequently Asked Questions

What is the IUPAC name of 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one?
The IUPAC name of 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one (CID 123264677) is 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one.
What is the SMILES notation for 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one?
The canonical SMILES for 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one is CCCCCCCCC(CCCCCCCC)N1C(=O)c2c(-c3ccc(C)s3)sc(-c3ccc(Br)s3)c2C2OC21.
What is the InChIKey of 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one?
The InChIKey is WTCGZEHEVAJELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BrNO2S3/c1-4-6-8-10-12-14-16-23(17-15-13-11-9-7-5-2)35-32(36)28-27(29-33(35)37-29)30(25-20-21-26(34)39-25)40-31(28)24-19-18-22(3)38-24/h18-21,23,29,33H,4-17H2,1-3H3.
What are the key properties of 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one?
10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one has a molecular weight of 662.83 g/mol, XLogP of 12.00, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one is sourced from PubChem (CID 123264677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).