6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide

C17H17NO3S — CID 139933048

IUPAC6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide
SMILESCOCNC(=O)c1ccc2c(c1)Sc1ccccc1C(O)C2
InChIInChI=1S/C17H17NO3S/c1-21-10-18-17(20)12-7-6-11-8-14(19)13-4-2-3-5-15(13)22-16(11)9-12/h2-7,9,14,19H,8,10H2,1H3,(H,18,20)
InChIKeyDHCOIPBOBUXFAQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.76
Rot. Bonds3

About 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide

6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide (PubChem CID 139933048) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide
PubChem CID139933048
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide
SMILESCOCNC(=O)c1ccc2c(c1)Sc1ccccc1C(O)C2
InChIInChI=1S/C17H17NO3S/c1-21-10-18-17(20)12-7-6-11-8-14(19)13-4-2-3-5-15(13)22-16(11)9-12/h2-7,9,14,19H,8,10H2,1H3,(H,18,20)
InChIKeyDHCOIPBOBUXFAQ-UHFFFAOYSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 102591196
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(5R)-2-[3-(dimethylamino)propoxy]-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
CID 124852362
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-methoxybenzamide
CID 60811453
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
N-(3-methoxypropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309548
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CID 86810517
1-(cyclopropylmethyl)-3-ethyl-N-(methoxymethyl)indazole-6-carboxamide
CID 68710206
2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
CID 44533130
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CID 59089465
N-(2-methoxyethyl)-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990541
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-chlorobenzamide
CID 81307342

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide?
The IUPAC name of 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide (CID 139933048) is 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide.
What is the SMILES notation for 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide?
The canonical SMILES for 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide is COCNC(=O)c1ccc2c(c1)Sc1ccccc1C(O)C2.
What is the InChIKey of 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide?
The InChIKey is DHCOIPBOBUXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-21-10-18-17(20)12-7-6-11-8-14(19)13-4-2-3-5-15(13)22-16(11)9-12/h2-7,9,14,19H,8,10H2,1H3,(H,18,20).
What are the key properties of 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide?
6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-N-(methoxymethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-carboxamide is sourced from PubChem (CID 139933048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).